Data publication: B₁₂X₁₁(H₂)⁻: Exploring the limits of isotopologue selectivity of hydrogen adsorption ...
Sample ORCA 4.2.1 input files (TXT); atomic coordinates and NEB paths (XYZ); vibration files (7-column XYZ) for publication T. Wulf, J. Warneke, T. Heine: B₁₂X₁₁(H₂)⁻: exploring the limits of isotopologue selectivity of hydrogen adsorption . RSC Advances, 11:46 ( 2021 ), 28466–28475, doi:10.1039/d1r...
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Format: | Dataset |
Language: | English |
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Rodare
2021
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Online Access: | https://dx.doi.org/10.14278/rodare.1208 https://rodare.hzdr.de/record/1208 |
Summary: | Sample ORCA 4.2.1 input files (TXT); atomic coordinates and NEB paths (XYZ); vibration files (7-column XYZ) for publication T. Wulf, J. Warneke, T. Heine: B₁₂X₁₁(H₂)⁻: exploring the limits of isotopologue selectivity of hydrogen adsorption . RSC Advances, 11:46 ( 2021 ), 28466–28475, doi:10.1039/d1ra06322g ... |
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